NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
32476 |
1g47   |
4884 | cing | 2-parsed | STAR | dihedral angle | 33 |
data_1g47_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1g47
_Study_list.ID 1
loop_
_Study.ID
_Study.Name
_Study.Type
_Study.Details
_Study.Entry_ID
_Study.Study_list_ID
1 "Conversion project" NMR . parsed_1g47 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1g47
_Entry.Title "Original constraint list(s)"
_Entry.Version_type original
_Entry.Submission_date .
_Entry.Accession_date .
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination .
_Entry.NMR_STAR_version 3.1
_Entry.Original_NMR_STAR_version .
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 1g47 "Master copy" parsed_1g47
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1g47
_Constraint_stat_list.ID 1
loop_
_Constraint_file.ID
_Constraint_file.Constraint_filename
_Constraint_file.Software_ID
_Constraint_file.Software_label
_Constraint_file.Software_name
_Constraint_file.Block_ID
_Constraint_file.Constraint_type
_Constraint_file.Constraint_subtype
_Constraint_file.Constraint_subsubtype
_Constraint_file.Constraint_number
_Constraint_file.Entry_ID
_Constraint_file.Constraint_stat_list_ID
1 1g47.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1g47 1
1 1g47.mr . . XPLOR/CNS 2 distance NOE simple 1105 parsed_1g47 1
1 1g47.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 38 parsed_1g47 1
1 1g47.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 33 parsed_1g47 1
1 1g47.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1g47 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1g47
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 4
_Torsion_angle_constraint_list.Details "Generated by Wattos"
loop_
_Torsion_angle_constraint.ID
_Torsion_angle_constraint.Torsion_angle_name
_Torsion_angle_constraint.Assembly_atom_ID_1
_Torsion_angle_constraint.Entity_assembly_ID_1
_Torsion_angle_constraint.Entity_ID_1
_Torsion_angle_constraint.Comp_index_ID_1
_Torsion_angle_constraint.Seq_ID_1
_Torsion_angle_constraint.Comp_ID_1
_Torsion_angle_constraint.Atom_ID_1
_Torsion_angle_constraint.Resonance_ID_1
_Torsion_angle_constraint.Assembly_atom_ID_2
_Torsion_angle_constraint.Entity_assembly_ID_2
_Torsion_angle_constraint.Entity_ID_2
_Torsion_angle_constraint.Comp_index_ID_2
_Torsion_angle_constraint.Seq_ID_2
_Torsion_angle_constraint.Comp_ID_2
_Torsion_angle_constraint.Atom_ID_2
_Torsion_angle_constraint.Resonance_ID_2
_Torsion_angle_constraint.Assembly_atom_ID_3
_Torsion_angle_constraint.Entity_assembly_ID_3
_Torsion_angle_constraint.Entity_ID_3
_Torsion_angle_constraint.Comp_index_ID_3
_Torsion_angle_constraint.Seq_ID_3
_Torsion_angle_constraint.Comp_ID_3
_Torsion_angle_constraint.Atom_ID_3
_Torsion_angle_constraint.Resonance_ID_3
_Torsion_angle_constraint.Assembly_atom_ID_4
_Torsion_angle_constraint.Entity_assembly_ID_4
_Torsion_angle_constraint.Entity_ID_4
_Torsion_angle_constraint.Comp_index_ID_4
_Torsion_angle_constraint.Seq_ID_4
_Torsion_angle_constraint.Comp_ID_4
_Torsion_angle_constraint.Atom_ID_4
_Torsion_angle_constraint.Resonance_ID_4
_Torsion_angle_constraint.Angle_lower_bound_val
_Torsion_angle_constraint.Angle_upper_bound_val
_Torsion_angle_constraint.Source_experiment_ID
_Torsion_angle_constraint.Auth_asym_ID_1
_Torsion_angle_constraint.Auth_seq_ID_1
_Torsion_angle_constraint.Auth_comp_ID_1
_Torsion_angle_constraint.Auth_atom_ID_1
_Torsion_angle_constraint.Auth_asym_ID_2
_Torsion_angle_constraint.Auth_seq_ID_2
_Torsion_angle_constraint.Auth_comp_ID_2
_Torsion_angle_constraint.Auth_atom_ID_2
_Torsion_angle_constraint.Auth_asym_ID_3
_Torsion_angle_constraint.Auth_seq_ID_3
_Torsion_angle_constraint.Auth_comp_ID_3
_Torsion_angle_constraint.Auth_atom_ID_3
_Torsion_angle_constraint.Auth_asym_ID_4
_Torsion_angle_constraint.Auth_seq_ID_4
_Torsion_angle_constraint.Auth_comp_ID_4
_Torsion_angle_constraint.Auth_atom_ID_4
_Torsion_angle_constraint.Entry_ID
_Torsion_angle_constraint.Torsion_angle_constraint_list_ID
1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140 -100 . . 8 . c . 9 . n . 9 . ca . 9 . c parsed_1g47 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -115 -35 . . 9 . c . 10 . n . 10 . ca . 10 . c parsed_1g47 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -102 -22 . . 10 . c . 11 . n . 11 . ca . 11 . c parsed_1g47 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . . 12 . c . 13 . n . 13 . ca . 13 . c parsed_1g47 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40 80 . . 13 . c . 14 . n . 14 . ca . 14 . c parsed_1g47 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 16 . c . 17 . n . 17 . ca . 17 . c parsed_1g47 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -196 -116 . . 17 . c . 18 . n . 18 . ca . 18 . c parsed_1g47 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100 -60 . . 20 . c . 21 . n . 21 . ca . 21 . c parsed_1g47 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -118 -58 . . 21 . c . 22 . n . 22 . ca . 22 . c parsed_1g47 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 23 . c . 24 . n . 24 . ca . 24 . c parsed_1g47 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . . 24 . c . 25 . n . 25 . ca . 25 . c parsed_1g47 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . . 25 . c . 26 . n . 26 . ca . 26 . c parsed_1g47 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . . 28 . c . 29 . n . 29 . ca . 29 . c parsed_1g47 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -100 . . 29 . c . 30 . n . 30 . ca . 30 . c parsed_1g47 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 30 . c . 31 . n . 31 . ca . 31 . c parsed_1g47 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75 -35 . . 32 . c . 33 . n . 33 . ca . 33 . c parsed_1g47 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92 -32 . . 38 . c . 39 . n . 39 . ca . 39 . c parsed_1g47 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -215 -135 . . 44 . c . 45 . n . 45 . ca . 45 . c parsed_1g47 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120 -60 . . 53 . c . 54 . n . 54 . ca . 54 . c parsed_1g47 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 55 . c . 56 . n . 56 . ca . 56 . c parsed_1g47 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86 -26 . . 59 . c . 60 . n . 60 . ca . 60 . c parsed_1g47 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86 -46 . . 63 . c . 64 . n . 64 . ca . 64 . c parsed_1g47 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94 -54 . . 64 . c . 65 . n . 65 . ca . 65 . c parsed_1g47 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -115 -35 . . 65 . c . 66 . n . 66 . ca . 66 . c parsed_1g47 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40 80 . . 17 . n . 17 . ca . 17 . cb . 17 . cg parsed_1g47 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . . 24 . n . 24 . ca . 24 . cb . 24 . cg1 parsed_1g47 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 25 . n . 25 . ca . 25 . cb . 25 . cg parsed_1g47 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . . 36 . n . 36 . ca . 36 . cb . 36 . cg parsed_1g47 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 36 . n . 36 . ca . 36 . cb . 36 . cg parsed_1g47 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . . 35 . n . 35 . ca . 35 . cb . 35 . sg parsed_1g47 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 38 . n . 38 . ca . 38 . cb . 38 . sg parsed_1g47 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . . 59 . n . 59 . ca . 59 . cb . 59 . sg parsed_1g47 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . . 66 . n . 66 . ca . 66 . cb . 66 . cg parsed_1g47 1
stop_
loop_
_TA_constraint_comment_org.ID
_TA_constraint_comment_org.Comment_text
_TA_constraint_comment_org.Comment_begin_line
_TA_constraint_comment_org.Comment_begin_column
_TA_constraint_comment_org.Comment_end_line
_TA_constraint_comment_org.Comment_end_column
_TA_constraint_comment_org.Entry_ID
_TA_constraint_comment_org.Torsion_angle_constraint_list_ID
1
;
dihedral angle restraints.
when performing calculations, distance retraints (above)
and angle restraints (below) should be kept in separate
files, they are here in a single file for PDB deposition.
phi angle constraints obtained from corresponding
coupling constants in the course of calculations.
! m1
! a2
! n3
! a4
! l5
! a6
! s7
! a8
! t9
;
1 1 17 11 parsed_1g47 1
2 "! c10" 20 3 20 12 parsed_1g47 1
3 "! e11" 23 3 23 12 parsed_1g47 1
4
;
! r12
! c13
;
26 3 27 12 parsed_1g47 1
5 "! k14" 30 3 30 12 parsed_1g47 1
6
;
! g15
! g16
! f17
;
33 3 35 12 parsed_1g47 1
7 "! a18" 38 3 38 12 parsed_1g47 1
8
;
! p19
! a20
! e21
;
41 3 43 12 parsed_1g47 1
9 "! k22" 46 3 46 12 parsed_1g47 1
10
;
! i23
! v24
;
49 3 50 12 parsed_1g47 1
11 "! n25" 53 3 53 12 parsed_1g47 1
12 "! s26" 56 3 56 12 parsed_1g47 1
13
;
! n27
! g28
! e29
;
59 3 61 12 parsed_1g47 1
14 "! l30" 64 3 64 12 parsed_1g47 1
15 "! y31" 67 3 67 12 parsed_1g47 1
16
;
! h32
! e33
;
70 3 71 12 parsed_1g47 1
17
;
! q34
! c35
! f36
! v37
! c38
! a39
;
74 3 79 12 parsed_1g47 1
18
;
! q40
! c41
! f42
! q43
! q44
! f45
;
82 3 87 12 parsed_1g47 1
19
;
! p46
! e47
! g48
! l49
! f50
! y51
! e52
! f53
! e54
;
90 3 98 12 parsed_1g47 1
20
;
! g55
! r56
;
101 3 102 12 parsed_1g47 1
21
;
! k57
! y58
! c59
! e60
;
105 3 108 12 parsed_1g47 1
22
;
! h61
! d62
! f63
! q64
;
111 3 114 12 parsed_1g47 1
23 "! m65" 117 3 117 12 parsed_1g47 1
24 "! l66" 120 3 120 12 parsed_1g47 1
25
;
! f67
! a68
! p69
! c70
chi1 angle constraints, obtained from stereo assignments
! f17
;
123 3 131 9 parsed_1g47 1
26 "! v24" 135 3 135 9 parsed_1g47 1
27 "! n25" 138 3 138 9 parsed_1g47 1
28 "! l30" 141 3 141 9 parsed_1g47 1
29 "! y31" 144 3 144 9 parsed_1g47 1
30 "! c35" 148 3 148 9 parsed_1g47 1
31 "! c38" 151 3 151 9 parsed_1g47 1
32 "! c59" 155 3 155 9 parsed_1g47 1
33 "! l66" 159 3 159 9 parsed_1g47 1
stop_
save_
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